N-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide

C13H14N4O4 — CID 19584550

IUPACN-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide
SMILESCc1cnn(CCC(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C13H14N4O4/c1-9-7-14-16(8-9)5-4-13(19)15-11-3-2-10(17(20)21)6-12(11)18/h2-3,6-8,18H,4-5H2,1H3,(H,15,19)
InChIKeyPQUKVGGCXJNBRV-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.83
Rot. Bonds5

About N-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide

N-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide (PubChem CID 19584550) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide
PubChem CID19584550
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide
SMILESCc1cnn(CCC(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C13H14N4O4/c1-9-7-14-16(8-9)5-4-13(19)15-11-3-2-10(17(20)21)6-12(11)18/h2-3,6-8,18H,4-5H2,1H3,(H,15,19)
InChIKeyPQUKVGGCXJNBRV-UHFFFAOYSA-N
XLogP1.83
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide (CID 19584550) is N-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide is Cc1cnn(CCC(=O)Nc2ccc([N+](=O)[O-])cc2O)c1.
What is the InChIKey of N-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide?
The InChIKey is PQUKVGGCXJNBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-9-7-14-16(8-9)5-4-13(19)15-11-3-2-10(17(20)21)6-12(11)18/h2-3,6-8,18H,4-5H2,1H3,(H,15,19).
What are the key properties of N-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide?
N-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide has a molecular weight of 290.28 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19584550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).